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// $Id$
//
// Copyright (C) 2001-2006 Randal Henne, Greg Landrum and Rational Discovery
// LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <iostream>
#include "SmilesParse.h"
#include "SmilesWrite.h"
#include <RDGeneral/RDLog.h>
using namespace RDKit;
using namespace std;
typedef ROMol Mol;
int main(int argc, char *argv[]) {
RDLog::InitLogs();
int i = 0;
Mol *mol;
if (argc < 2) {
return 1;
} else {
string sma;
bool debugParse = false;
int startP = 1;
if (argc > 2) {
string arg(argv[1]);
if (arg == "-d") {
debugParse = true;
startP = 2;
}
}
while (startP < argc) {
sma = argv[startP++];
std::cout << "In SMARTS: " << sma << std::endl;
mol = SmartsToMol(sma, debugParse);
if (!mol) {
BOOST_LOG(rdErrorLog) << "FAILED PARSE: " << sma << std::endl;
}
}
}
return 1;
}
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